3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid

C32H53NO5 — CID 155011051

About 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid

3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid (PubChem CID 155011051) has the molecular formula C32H53NO5 and a molecular weight of 531.78 g/mol. Its IUPAC name is 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid
• PubChem CID: 155011051
• Molecular Formula: C32H53NO5
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.39
• IUPAC Name: 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid
• SMILES: CCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(OC(=O)CC(=O)O)C1CC(C)(C)N(C)C(C)(C)C1
• InChI: InChI=1S/C32H53NO5/c1-13-14-32(38-26(36)17-25(34)35,22-19-30(8,9)33(12)31(10,11)20-22)18-21-15-23(28(2,3)4)27(37)24(16-21)29(5,6)7/h15-16,22,37H,13-14,17-20H2,1-12H3,(H,34,35)
• InChIKey: DSOJJTNMVWRQPY-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid (CID 155011051) is 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid?

The canonical SMILES for 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid is CCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(OC(=O)CC(=O)O)C1CC(C)(C)N(C)C(C)(C)C1.

What is the InChIKey of 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid?

The InChIKey is DSOJJTNMVWRQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO5/c1-13-14-32(38-26(36)17-25(34)35,22-19-30(8,9)33(12)31(10,11)20-22)18-21-15-23(28(2,3)4)27(37)24(16-21)29(5,6)7/h15-16,22,37H,13-14,17-20H2,1-12H3,(H,34,35).

What are the key properties of 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid?

3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid has a molecular weight of 531.78 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 155011051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).